biotite 1.3.0__cp312-cp312-macosx_10_13_x86_64.whl

biotite/structure/io/pdb/file.py

@@ -0,0 +1,1356 @@
+# This source code is part of the Biotite package and is distributed
+# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further
+# information.
+
+__name__ = "biotite.structure.io.pdb"
+__author__ = "Patrick Kunzmann, Daniel Bauer, Claude J. Rogers"
+__all__ = ["PDBFile"]
+
+import warnings
+from collections import namedtuple
+import numpy as np
+from biotite.file import InvalidFileError, TextFile
+from biotite.structure.atoms import AtomArray, AtomArrayStack, repeat
+from biotite.structure.bonds import BondList, connect_via_residue_names
+from biotite.structure.box import unitcell_from_vectors, vectors_from_unitcell
+from biotite.structure.error import BadStructureError
+from biotite.structure.filter import (
+    filter_first_altloc,
+    filter_highest_occupancy_altloc,
+    filter_solvent,
+)
+from biotite.structure.io.pdb.hybrid36 import (
+    decode_hybrid36,
+    encode_hybrid36,
+    max_hybrid36_number,
+)
+from biotite.structure.io.util import number_of_integer_digits
+from biotite.structure.repair import infer_elements
+from biotite.structure.util import matrix_rotate
+
+_PDB_MAX_ATOMS = 99999
+_PDB_MAX_RESIDUES = 9999
+
+# slice objects for readability
+# ATOM/HETATM
+_record = slice(0, 6)
+_atom_id = slice(6, 11)
+_atom_name = slice(12, 16)
+_alt_loc = slice(16, 17)
+_res_name = slice(17, 20)
+_chain_id = slice(21, 22)
+_res_id = slice(22, 26)
+_ins_code = slice(26, 27)
+_coord_x = slice(30, 38)
+_coord_y = slice(38, 46)
+_coord_z = slice(46, 54)
+_occupancy = slice(54, 60)
+_temp_f = slice(60, 66)
+_element = slice(76, 78)
+_charge = slice(78, 80)
+# CRYST1
+_a = slice(6, 15)
+_b = slice(15, 24)
+_c = slice(24, 33)
+_alpha = slice(33, 40)
+_beta = slice(40, 47)
+_gamma = slice(47, 54)
+_space = slice(55, 66)
+_z = slice(66, 70)
+
+
+class PDBFile(TextFile):
+    r"""
+    This class represents a PDB file.
+
+    The usage of :mod:`biotite.structure.io.pdbx` is encouraged in favor
+    of this class.
+
+    This class only provides support for reading/writing the pure atom
+    information (*ATOM*, *HETATM*, *MODEL* and *ENDMDL* records). *TER*
+    records cannot be written.
+    Additionally, *REMARK* records can be read
+
+    See Also
+    --------
+    CIFFile : Interface to CIF files, a modern replacement for PDB files.
+    BinaryCIFFile : Interface to BinaryCIF files, a binary variant of CIF files.
+
+    Examples
+    --------
+    Load a `\\*.pdb` file, modify the structure and save the new
+    structure into a new file:
+
+    >>> import os.path
+    >>> file = PDBFile.read(os.path.join(path_to_structures, "1l2y.pdb"))
+    >>> array_stack = file.get_structure()
+    >>> array_stack_mod = rotate(array_stack, [1,2,3])
+    >>> file = PDBFile()
+    >>> file.set_structure(array_stack_mod)
+    >>> file.write(os.path.join(path_to_directory, "1l2y_mod.pdb"))
+    """
+
+    @classmethod
+    def read(cls, file):
+        file = super().read(file)
+        # Pad lines with whitespace if lines are shorter
+        # than the required 80 characters
+        file.lines = [line.ljust(80) for line in file.lines]
+        file._index_models_and_atoms()
+        return file
+
+    def get_remark(self, number):
+        r"""
+        Get the lines containing the *REMARK* records with the given
+        `number`.
+
+        Parameters
+        ----------
+        number : int
+            The *REMARK* number, i.e. the `XXX` in ``REMARK XXX``.
+
+        Returns
+        -------
+        remark_lines : None or list of str
+            The content of the selected *REMARK* lines.
+            Each line is an element of this list.
+            The ``REMARK XXX `` part of each line is omitted.
+            Furthermore, the first line, which always must be empty, is
+            not included.
+            ``None`` is returned, if the selected *REMARK* records do not
+            exist in the file.
+
+        Examples
+        --------
+
+        >>> import os.path
+        >>> file = PDBFile.read(os.path.join(path_to_structures, "1l2y.pdb"))
+        >>> remarks = file.get_remark(900)
+        >>> print("\n".join(remarks))
+        RELATED ENTRIES
+        RELATED ID: 5292   RELATED DB: BMRB
+        BMRB 5292 IS CHEMICAL SHIFTS FOR TC5B IN BUFFER AND BUFFER
+        CONTAINING 30 VOL-% TFE.
+        RELATED ID: 1JRJ   RELATED DB: PDB
+        1JRJ IS AN ANALAGOUS C-TERMINAL STRUCTURE.
+        >>> nonexistent_remark = file.get_remark(999)
+        >>> print(nonexistent_remark)
+        None
+        """
+        CONTENT_START_COLUMN = 11
+
+        # in case a non-integer is accidentally given
+        number = int(number)
+        if number < 0 or number > 999:
+            raise ValueError("The number must be in range 0-999")
+
+        remark_string = f"REMARK {number:>3d}"
+        # Find lines and omit ``REMARK XXX `` part
+        remark_lines = [
+            line[CONTENT_START_COLUMN:]
+            for line in self.lines
+            if line.startswith(remark_string)
+        ]
+        if len(remark_lines) == 0:
+            return None
+        # Remove first empty line
+        remark_lines = remark_lines[1:]
+        return remark_lines
+
+    def get_model_count(self):
+        """
+        Get the number of models contained in the PDB file.
+
+        Returns
+        -------
+        model_count : int
+            The number of models.
+        """
+        return len(self._model_start_i)
+
+    def get_coord(self, model=None):
+        """
+        Get only the coordinates from the PDB file.
+
+        Parameters
+        ----------
+        model : int, optional
+            If this parameter is given, the function will return a
+            2D coordinate array from the atoms corresponding to the
+            given model number (starting at 1).
+            Negative values are used to index models starting from the
+            last model instead of the first model.
+            If this parameter is omitted, an 3D coordinate array
+            containing all models will be returned, even if
+            the structure contains only one model.
+
+        Returns
+        -------
+        coord : ndarray, shape=(m,n,3) or shape=(n,3), dtype=float
+            The coordinates read from the ATOM and HETATM records of the
+            file.
+
+        Notes
+        -----
+        Note that :func:`get_coord()` may output more coordinates than
+        the atom array (stack) from the corresponding
+        :func:`get_structure()` call has.
+        The reason for this is, that :func:`get_structure()` filters
+        *altloc* IDs, while `get_coord()` does not.
+
+        Examples
+        --------
+        Read an :class:`AtomArrayStack` from multiple PDB files, where
+        each PDB file contains the same atoms but different positions.
+        This is an efficient approach when a trajectory is spread into
+        multiple PDB files, as done e.g. by the *Rosetta* modeling
+        software.
+
+        For the purpose of this example, the PDB files are created from
+        an existing :class:`AtomArrayStack`.
+
+        >>> import os.path
+        >>> from tempfile import gettempdir
+        >>> file_names = []
+        >>> for i in range(atom_array_stack.stack_depth()):
+        ...     pdb_file = PDBFile()
+        ...     pdb_file.set_structure(atom_array_stack[i])
+        ...     file_name = os.path.join(gettempdir(), f"model_{i+1}.pdb")
+        ...     pdb_file.write(file_name)
+        ...     file_names.append(file_name)
+        >>> print(file_names)
+        ['...model_1.pdb', '...model_2.pdb', ..., '...model_38.pdb']
+
+        Now the PDB files are used to create an :class:`AtomArrayStack`,
+        where each model represents a different model.
+
+        Construct a new :class:`AtomArrayStack` with annotations taken
+        from one of the created files used as template and coordinates
+        from all of the PDB files.
+
+        >>> template_file = PDBFile.read(file_names[0])
+        >>> template = template_file.get_structure()
+        >>> coord = []
+        >>> for i, file_name in enumerate(file_names):
+        ...     pdb_file = PDBFile.read(file_name)
+        ...     coord.append(pdb_file.get_coord(model=1))
+        >>> new_stack = from_template(template, np.array(coord))
+
+        The newly created :class:`AtomArrayStack` should now be equal to
+        the :class:`AtomArrayStack` the PDB files were created from.
+
+        >>> print(np.allclose(new_stack.coord, atom_array_stack.coord))
+        True
+        """
+        if model is None:
+            coord = np.zeros(
+                (len(self._model_start_i), self._get_model_length(), 3),
+                dtype=np.float32,
+            )
+            m = 0
+            i = 0
+            for line_i in self._atom_line_i:
+                if (
+                    m < len(self._model_start_i) - 1
+                    and line_i > self._model_start_i[m + 1]
+                ):
+                    m += 1
+                    i = 0
+                line = self.lines[line_i]
+                coord[m, i, 0] = float(line[_coord_x])
+                coord[m, i, 1] = float(line[_coord_y])
+                coord[m, i, 2] = float(line[_coord_z])
+                i += 1
+            return coord
+
+        else:
+            coord_i = self._get_atom_record_indices_for_model(model)
+            coord = np.zeros((len(coord_i), 3), dtype=np.float32)
+            for i, line_i in enumerate(coord_i):
+                line = self.lines[line_i]
+                coord[i, 0] = float(line[_coord_x])
+                coord[i, 1] = float(line[_coord_y])
+                coord[i, 2] = float(line[_coord_z])
+            return coord
+
+    def get_b_factor(self, model=None):
+        """
+        Get only the B-factors from the PDB file.
+
+        Parameters
+        ----------
+        model : int, optional
+            If this parameter is given, the function will return a
+            1D B-factor array from the atoms corresponding to the
+            given model number (starting at 1).
+            Negative values are used to index models starting from the
+            last model instead of the first model.
+            If this parameter is omitted, an 2D B-factor array
+            containing all models will be returned, even if
+            the structure contains only one model.
+
+        Returns
+        -------
+        b_factor : ndarray, shape=(m,n) or shape=(n,), dtype=float
+            The B-factors read from the ATOM and HETATM records of the
+            file.
+
+        Notes
+        -----
+        Note that :func:`get_b_factor()` may output more B-factors
+        than the atom array (stack) from the corresponding
+        :func:`get_structure()` call has atoms.
+        The reason for this is, that :func:`get_structure()` filters
+        *altloc* IDs, while `get_b_factor()` does not.
+        """
+        if model is None:
+            b_factor = np.zeros(
+                (len(self._model_start_i), self._get_model_length()), dtype=np.float32
+            )
+            m = 0
+            i = 0
+            for line_i in self._atom_line_i:
+                if (
+                    m < len(self._model_start_i) - 1
+                    and line_i > self._model_start_i[m + 1]
+                ):
+                    m += 1
+                    i = 0
+                line = self.lines[line_i]
+                b_factor[m, i] = float(line[_temp_f])
+                i += 1
+            return b_factor
+
+        else:
+            b_factor_i = self._get_atom_record_indices_for_model(model)
+            b_factor = np.zeros(len(b_factor_i), dtype=np.float32)
+            for i, line_i in enumerate(b_factor_i):
+                line = self.lines[line_i]
+                b_factor[i] = float(line[_temp_f])
+            return b_factor
+
+    def get_structure(
+        self, model=None, altloc="first", extra_fields=[], include_bonds=False
+    ):
+        """
+        Get an :class:`AtomArray` or :class:`AtomArrayStack` from the PDB file.
+
+        This function parses standard base-10 PDB files as well as
+        hybrid-36 PDB.
+
+        Parameters
+        ----------
+        model : int, optional
+            If this parameter is given, the function will return an
+            :class:`AtomArray` from the atoms corresponding to the given
+            model number (starting at 1).
+            Negative values are used to index models starting from the
+            last model instead of the first model.
+            If this parameter is omitted, an :class:`AtomArrayStack`
+            containing all models will be returned, even if the
+            structure contains only one model.
+        altloc : {'first', 'occupancy', 'all'}
+            This parameter defines how *altloc* IDs are handled:
+                - ``'first'`` - Use atoms that have the first
+                  *altloc* ID appearing in a residue.
+                - ``'occupancy'`` - Use atoms that have the *altloc* ID
+                  with the highest occupancy for a residue.
+                - ``'all'`` - Use all atoms.
+                  Note that this leads to duplicate atoms.
+                  When this option is chosen, the ``altloc_id``
+                  annotation array is added to the returned structure.
+        extra_fields : list of str, optional
+            The strings in the list are optional annotation categories
+            that should be stored in the output array or stack.
+            These are valid values:
+            ``'atom_id'``, ``'b_factor'``, ``'occupancy'`` and
+            ``'charge'``.
+        include_bonds : bool, optional
+            If set to true, a :class:`BondList` will be created for the
+            resulting :class:`AtomArray` containing the bond information
+            from the file.
+            Bonds, whose order could not be determined from the
+            *Chemical Component Dictionary*
+            (e.g. especially inter-residue bonds),
+            have :attr:`BondType.ANY`, since the PDB format itself does
+            not support bond orders.
+
+        Returns
+        -------
+        array : AtomArray or AtomArrayStack
+            The return type depends on the `model` parameter.
+        """
+        if model is None:
+            depth = len(self._model_start_i)
+            length = self._get_model_length()
+            array = AtomArrayStack(depth, length)
+            # Record indices for annotation determination
+            # Annotation is determined from model 1
+            annot_i = self._get_atom_record_indices_for_model(1)
+            # Record indices for coordinate determination
+            coord_i = self._atom_line_i
+
+        else:
+            annot_i = coord_i = self._get_atom_record_indices_for_model(model)
+            array = AtomArray(len(coord_i))
+
+        # Create mandatory and optional annotation arrays
+        chain_id = np.zeros(array.array_length(), array.chain_id.dtype)
+        res_id = np.zeros(array.array_length(), array.res_id.dtype)
+        ins_code = np.zeros(array.array_length(), array.ins_code.dtype)
+        res_name = np.zeros(array.array_length(), array.res_name.dtype)
+        hetero = np.zeros(array.array_length(), array.hetero.dtype)
+        atom_name = np.zeros(array.array_length(), array.atom_name.dtype)
+        element = np.zeros(array.array_length(), array.element.dtype)
+        atom_id_raw = np.zeros(array.array_length(), "U5")
+        charge_raw = np.zeros(array.array_length(), "U2")
+        occupancy = np.zeros(array.array_length(), float)
+        b_factor = np.zeros(array.array_length(), float)
+        altloc_id = np.zeros(array.array_length(), dtype="U1")
+
+        # Fill annotation array
+        # i is index in array, line_i is line index
+        for i, line_i in enumerate(annot_i):
+            line = self.lines[line_i]
+            chain_id[i] = line[_chain_id].strip()
+            res_id[i] = decode_hybrid36(line[_res_id])
+            ins_code[i] = line[_ins_code].strip()
+            res_name[i] = line[_res_name].strip()
+            hetero[i] = line[_record] == "HETATM"
+            atom_name[i] = line[_atom_name].strip()
+            element[i] = line[_element].strip()
+            altloc_id[i] = line[_alt_loc]
+            atom_id_raw[i] = line[_atom_id]
+            # turn "1-" into "-1", if necessary
+            if line[_charge][0] in "+-":
+                charge_raw[i] = line[_charge]
+            else:
+                charge_raw[i] = line[_charge][::-1]
+            occupancy[i] = float(line[_occupancy].strip())
+            b_factor[i] = float(line[_temp_f].strip())
+
+        if include_bonds or (extra_fields is not None and "atom_id" in extra_fields):
+            # The atom IDs are only required in these two cases
+            atom_id = np.array(
+                [decode_hybrid36(raw_id.item()) for raw_id in atom_id_raw], dtype=int
+            )
+        else:
+            atom_id = None
+
+        # Add annotation arrays to atom array (stack)
+        array.chain_id = chain_id
+        array.res_id = res_id
+        array.ins_code = ins_code
+        array.res_name = res_name
+        array.hetero = hetero
+        array.atom_name = atom_name
+        array.element = element
+
+        for field in extra_fields if extra_fields is not None else []:
+            if field == "atom_id":
+                # Copy is necessary to avoid double masking in
+                # later altloc ID filtering
+                array.set_annotation("atom_id", atom_id.copy())
+            elif field == "charge":
+                charge = np.array(charge_raw)
+                array.set_annotation(
+                    "charge", np.where(charge == "  ", "0", charge).astype(int)
+                )
+            elif field == "occupancy":
+                array.set_annotation("occupancy", occupancy)
+            elif field == "b_factor":
+                array.set_annotation("b_factor", b_factor)
+            else:
+                raise ValueError(f"Unknown extra field: {field}")
+
+        # Replace empty strings for elements with guessed types
+        # This is used e.g. for PDB files created by Gromacs
+        empty_element_mask = array.element == ""
+        if empty_element_mask.any():
+            warnings.warn(
+                f"{np.count_nonzero(empty_element_mask)} elements "
+                "were guessed from atom name"
+            )
+            array.element[empty_element_mask] = infer_elements(
+                array.atom_name[empty_element_mask]
+            )
+
+        # Fill in coordinates
+        if isinstance(array, AtomArray):
+            for i, line_i in enumerate(coord_i):
+                line = self.lines[line_i]
+                array.coord[i, 0] = float(line[_coord_x])
+                array.coord[i, 1] = float(line[_coord_y])
+                array.coord[i, 2] = float(line[_coord_z])
+
+        elif isinstance(array, AtomArrayStack):
+            m = 0
+            i = 0
+            for line_i in self._atom_line_i:
+                if (
+                    m < len(self._model_start_i) - 1
+                    and line_i > self._model_start_i[m + 1]
+                ):
+                    m += 1
+                    i = 0
+                line = self.lines[line_i]
+                array.coord[m, i, 0] = float(line[_coord_x])
+                array.coord[m, i, 1] = float(line[_coord_y])
+                array.coord[m, i, 2] = float(line[_coord_z])
+                i += 1
+
+        # Fill in box vectors
+        # PDB does not support changing box dimensions. CRYST1 is a one-time
+        # record so we can extract it directly
+        for line in self.lines:
+            if line.startswith("CRYST1"):
+                try:
+                    len_a = float(line[_a])
+                    len_b = float(line[_b])
+                    len_c = float(line[_c])
+                    alpha = np.deg2rad(float(line[_alpha]))
+                    beta = np.deg2rad(float(line[_beta]))
+                    gamma = np.deg2rad(float(line[_gamma]))
+                    box = vectors_from_unitcell(len_a, len_b, len_c, alpha, beta, gamma)
+                except ValueError:
+                    # File contains invalid 'CRYST1' record
+                    warnings.warn(
+                        "File contains invalid 'CRYST1' record, box is ignored"
+                    )
+                    break
+
+                if isinstance(array, AtomArray):
+                    array.box = box
+                else:
+                    array.box = np.repeat(
+                        box[np.newaxis, ...], array.stack_depth(), axis=0
+                    )
+                break
+
+        # Filter altloc IDs
+        if altloc == "occupancy":
+            filter = filter_highest_occupancy_altloc(array, altloc_id, occupancy)
+            array = array[..., filter]
+            atom_id = atom_id[filter] if atom_id is not None else None
+        elif altloc == "first":
+            filter = filter_first_altloc(array, altloc_id)
+            array = array[..., filter]
+            atom_id = atom_id[filter] if atom_id is not None else None
+        elif altloc == "all":
+            array.set_annotation("altloc_id", altloc_id)
+        else:
+            raise ValueError(f"'{altloc}' is not a valid 'altloc' option")
+
+        # Read bonds
+        if include_bonds:
+            bond_list = self._get_bonds(atom_id)
+            bond_list = bond_list.merge(connect_via_residue_names(array))
+            array.bonds = bond_list
+
+        return array
+
+    def get_space_group(self):
+        """
+        Extract the space group and Z value from the CRYST1 record.
+
+        Returns
+        -------
+        space_group : str
+            The extracted space group.
+        z_val : int
+            The extracted Z value.
+        """
+        # Initialize the namedtuple
+        SpaceGroupInfo = namedtuple("SpaceGroupInfo", ["space_group", "z_val"])
+
+        # CRYST1 is a one-time record so we can extract it directly
+        for line in self.lines:
+            if line.startswith("CRYST1"):
+                try:
+                    # Extract space group and Z value
+                    space_group = str(line[_space])
+                    z_val = int(line[_z])
+                except ValueError:
+                    # File contains invalid 'CRYST1' record
+                    raise InvalidFileError(
+                        "File does not contain valid space group and/or Z values"
+                    )
+                    # Set default values
+                    space_group = "P 1"
+                    z_val = 1
+                break
+        return SpaceGroupInfo(space_group=space_group, z_val=z_val)
+
+    def set_structure(self, array, hybrid36=False):
+        """
+        Set the :class:`AtomArray` or :class:`AtomArrayStack` for the
+        file.
+
+        This makes also use of the optional annotation arrays
+        ``'atom_id'``, ``'b_factor'``, ``'occupancy'`` and ``'charge'``.
+        If the atom array (stack) contains the annotation ``'atom_id'``,
+        these values will be used for atom numbering instead of
+        continuous numbering.
+
+        Parameters
+        ----------
+        array : AtomArray or AtomArrayStack
+            The array or stack to be saved into this file. If a stack
+            is given, each array in the stack is saved as separate
+            model.
+        hybrid36 : bool, optional
+            Defines wether the file should be written in hybrid-36
+            format.
+
+        Notes
+        -----
+        If `array` has an associated :class:`BondList`, ``CONECT``
+        records are also written for all non-water hetero residues
+        and all inter-residue connections.
+        """
+        _check_pdb_compatibility(array, hybrid36)
+
+        natoms = array.array_length()
+        annot_categories = array.get_annotation_categories()
+        record = np.char.array(np.where(array.hetero, "HETATM", "ATOM"))
+        # Check for optional annotation categories
+        if "atom_id" in annot_categories:
+            atom_id = array.atom_id
+        else:
+            atom_id = np.arange(1, natoms + 1)
+        if "b_factor" in annot_categories:
+            b_factor = np.char.array([f"{b:>6.2f}" for b in array.b_factor])
+        else:
+            b_factor = np.char.array(np.full(natoms, "  0.00", dtype="U6"))
+        if "occupancy" in annot_categories:
+            occupancy = np.char.array([f"{o:>6.2f}" for o in array.occupancy])
+        else:
+            occupancy = np.char.array(np.full(natoms, "  1.00", dtype="U6"))
+        if "charge" in annot_categories:
+            charge = np.char.array(
+                [
+                    str(np.abs(charge)) + "+"
+                    if charge > 0
+                    else (str(np.abs(charge)) + "-" if charge < 0 else "")
+                    for charge in array.get_annotation("charge")
+                ]
+            )
+        else:
+            charge = np.char.array(np.full(natoms, "  ", dtype="U2"))
+
+        if hybrid36:
+            pdb_atom_id = np.char.array([encode_hybrid36(i, 5) for i in atom_id])
+            pdb_res_id = np.char.array([encode_hybrid36(i, 4) for i in array.res_id])
+        else:
+            # Atom IDs are supported up to 99999,
+            # but negative IDs are also possible
+            pdb_atom_id = np.char.array(
+                np.where(
+                    atom_id > 0, ((atom_id - 1) % _PDB_MAX_ATOMS) + 1, atom_id
+                ).astype(str)
+            )
+            # Residue IDs are supported up to 9999,
+            # but negative IDs are also possible
+            pdb_res_id = np.char.array(
+                np.where(
+                    array.res_id > 0,
+                    ((array.res_id - 1) % _PDB_MAX_RESIDUES) + 1,
+                    array.res_id,
+                ).astype(str)
+            )
+
+        names = np.char.array(
+            [
+                f" {atm}" if len(elem) == 1 and len(atm) < 4 else atm
+                for atm, elem in zip(array.atom_name, array.element)
+            ]
+        )
+        res_names = np.char.array(array.res_name)
+        chain_ids = np.char.array(array.chain_id)
+        ins_codes = np.char.array(array.ins_code)
+        spaces = np.char.array(np.full(natoms, " ", dtype="U1"))
+        elements = np.char.array(array.element)
+
+        first_half = (
+            record.ljust(6)
+            + pdb_atom_id.rjust(5)
+            + spaces
+            + names.ljust(4)
+            + spaces
+            + res_names.rjust(3)
+            + spaces
+            + chain_ids
+            + pdb_res_id.rjust(4)
+            + ins_codes.rjust(1)
+        )
+
+        second_half = (
+            occupancy + b_factor + 10 * spaces + elements.rjust(2) + charge.rjust(2)
+        )
+
+        coords = array.coord
+        if coords.ndim == 2:
+            coords = coords[np.newaxis, ...]
+
+        self.lines = []
+        # Prepend a single CRYST1 record if we have box information
+        if array.box is not None:
+            box = array.box
+            if len(box.shape) == 3:
+                box = box[0]
+            a, b, c, alpha, beta, gamma = unitcell_from_vectors(box)
+            self.lines.append(
+                f"CRYST1{a:>9.3f}{b:>9.3f}{c:>9.3f}"
+                f"{np.rad2deg(alpha):>7.2f}{np.rad2deg(beta):>7.2f}"
+                f"{np.rad2deg(gamma):>7.2f} P 1           1          "
+            )
+        is_stack = coords.shape[0] > 1
+        for model_num, coord_i in enumerate(coords, start=1):
+            # for an ArrayStack, this is run once
+            # only add model lines if is_stack
+            if is_stack:
+                self.lines.append(f"MODEL     {model_num:4}")
+            # Bundle non-coordinate data to simplify iteration
+            self.lines.extend(
+                [
+                    f"{start:27}   {x:>8.3f}{y:>8.3f}{z:>8.3f}{end:26}"
+                    for start, (x, y, z), end in zip(first_half, coord_i, second_half)
+                ]
+            )
+            if is_stack:
+                self.lines.append("ENDMDL")
+
+        # Add CONECT records if bonds are present
+        if array.bonds is not None:
+            # Only non-water hetero records and connections between
+            # residues are added to the records
+            hetero_indices = np.where(array.hetero & ~filter_solvent(array))[0]
+            bond_array = array.bonds.as_array()
+            bond_array = bond_array[
+                np.isin(bond_array[:, 0], hetero_indices)
+                | np.isin(bond_array[:, 1], hetero_indices)
+                | (array.res_id[bond_array[:, 0]] != array.res_id[bond_array[:, 1]])
+                | (array.chain_id[bond_array[:, 0]] != array.chain_id[bond_array[:, 1]])
+            ]
+            self._set_bonds(BondList(array.array_length(), bond_array), pdb_atom_id)
+
+        self._index_models_and_atoms()
+
+    def set_space_group(self, info):
+        """
+        Update the CRYST1 record with the provided space group and Z value.
+
+        Parameters
+        ----------
+        info : tuple(str, int) or SpaceGroupInfo
+            Contains the space group and Z-value.
+        """
+        for i, line in enumerate(self.lines):
+            if line.startswith("CRYST1"):
+                try:
+                    # Format the replacement string
+                    space_group_str = info.space_group.ljust(11)
+                    z_val_str = str(info.z_val).rjust(4)
+
+                    # Replace the existing CRYST1 record
+                    self.lines[i] = line[:55] + space_group_str + z_val_str + line[70:]
+                except (ValueError, AttributeError) as e:
+                    # Raise an exception with context
+                    raise AttributeError(
+                        f"Failed to update CRYST1 record. "
+                        f"Line: {line.strip()} | Error: {e}"
+                    )
+                break
+
+    def list_assemblies(self):
+        """
+        List the biological assemblies that are available for the
+        structure in the given file.
+
+        This function receives the data from the ``REMARK 300`` records
+        in the file.
+        Consequently, this remark must be present in the file.
+
+        Returns
+        -------
+        assemblies : list of str
+            A list that contains the available assembly IDs.
+
+        Examples
+        --------
+        >>> import os.path
+        >>> file = PDBFile.read(os.path.join(path_to_structures, "1f2n.pdb"))
+        >>> print(file.list_assemblies())
+        ['1']
+        """
+        # Get remarks listing available assemblies
+        remark_lines = self.get_remark(300)
+        if remark_lines is None:
+            raise InvalidFileError(
+                "File does not contain assembly information (REMARK 300)"
+            )
+        return [assembly_id.strip() for assembly_id in remark_lines[0][12:].split(",")]
+
+    def get_assembly(
+        self,
+        assembly_id=None,
+        model=None,
+        altloc="first",
+        extra_fields=[],
+        include_bonds=False,
+    ):
+        """
+        Build the given biological assembly.
+
+        This function receives the data from ``REMARK 350`` records in
+        the file.
+        Consequently, this remark must be present in the file.
+
+        Parameters
+        ----------
+        assembly_id : str
+            The assembly to build.
+            Available assembly IDs can be obtained via
+            :func:`list_assemblies()`.
+        model : int, optional
+            If this parameter is given, the function will return an
+            :class:`AtomArray` from the atoms corresponding to the given
+            model number (starting at 1).
+            Negative values are used to index models starting from the
+            last model instead of the first model.
+            If this parameter is omitted, an :class:`AtomArrayStack`
+            containing all models will be returned, even if the
+            structure contains only one model.
+        altloc : {'first', 'occupancy', 'all'}
+            This parameter defines how *altloc* IDs are handled:
+                - ``'first'`` - Use atoms that have the first
+                  *altloc* ID appearing in a residue.
+                - ``'occupancy'`` - Use atoms that have the *altloc* ID
+                  with the highest occupancy for a residue.
+                - ``'all'`` - Use all atoms.
+                  Note that this leads to duplicate atoms.
+                  When this option is chosen, the ``altloc_id``
+                  annotation array is added to the returned structure.
+        extra_fields : list of str, optional
+            The strings in the list are optional annotation categories
+            that should be stored in the output array or stack.
+            These are valid values:
+            ``'atom_id'``, ``'b_factor'``, ``'occupancy'`` and
+            ``'charge'``.
+        include_bonds : bool, optional
+            If set to true, a :class:`BondList` will be created for the
+            resulting :class:`AtomArray` containing the bond information
+            from the file.
+            Bonds, whose order could not be determined from the
+            *Chemical Component Dictionary*
+            (e.g. especially inter-residue bonds),
+            have :attr:`BondType.ANY`, since the PDB format itself does
+            not support bond orders.
+
+        Returns
+        -------
+        assembly : AtomArray or AtomArrayStack
+            The assembly.
+            The return type depends on the `model` parameter.
+            Contains the `sym_id` annotation, which enumerates the copies of the
+            asymmetric unit in the assembly.
+
+        Examples
+        --------
+
+        >>> import os.path
+        >>> file = PDBFile.read(os.path.join(path_to_structures, "1f2n.pdb"))
+        >>> assembly = file.get_assembly(model=1)
+        """
+        # Get base structure
+        structure = self.get_structure(
+            model,
+            altloc,
+            extra_fields,
+            include_bonds,
+        )
+
+        # Get lines containing transformations for chosen assembly
+        remark_lines = self.get_remark(350)
+        if remark_lines is None:
+            raise InvalidFileError(
+                "File does not contain assembly information (REMARK 350)"
+            )
+        # Get lines corresponding to selected assembly ID
+        assembly_start_i = None
+        assembly_stop_i = None
+        for i, line in enumerate(remark_lines):
+            if line.startswith("BIOMOLECULE"):
+                current_assembly_id = line[12:].strip()
+                if assembly_start_i is not None:
+                    # Start was already found -> this is the next entry
+                    # -> this is the stop
+                    assembly_stop_i = i
+                    break
+                if current_assembly_id == assembly_id or assembly_id is None:
+                    assembly_start_i = i
+        # In case of the final assembly of the file,
+        # the 'stop' is the end of REMARK 350 lines
+        assembly_stop_i = len(remark_lines) if assembly_stop_i is None else i
+        if assembly_start_i is None:
+            if assembly_id is None:
+                raise InvalidFileError(
+                    "File does not contain transformation expressions for assemblies"
+                )
+            else:
+                raise KeyError(f"The assembly ID '{assembly_id}' is not found")
+        assembly_lines = remark_lines[assembly_start_i:assembly_stop_i]
+
+        # Get transformations for a set of chains
+        chain_set_start_indices = [
+            i
+            for i, line in enumerate(assembly_lines)
+            if line.startswith("APPLY THE FOLLOWING TO CHAINS")
+        ]
+        # Add exclusive stop at end of records
+        chain_set_start_indices.append(len(assembly_lines))
+        assembly = None
+        for i in range(len(chain_set_start_indices) - 1):
+            start = chain_set_start_indices[i]
+            stop = chain_set_start_indices[i + 1]
+            # Read affected chain IDs from the following line(s)
+            affected_chain_ids = []
+            transform_start = None
+            for j, line in enumerate(assembly_lines[start:stop]):
+                if any(
+                    line.startswith(chain_signal_string)
+                    for chain_signal_string in [
+                        "APPLY THE FOLLOWING TO CHAINS:",
+                        "                   AND CHAINS:",
+                    ]
+                ):
+                    affected_chain_ids += [
+                        chain_id.strip() for chain_id in line[30:].split(",")
+                    ]
+                else:
+                    # Chain specification has finished
+                    # BIOMT lines start directly after chain specification
+                    transform_start = start + j
+                    break
+            # Parse transformations from BIOMT lines
+            if transform_start is None:
+                raise InvalidFileError("No 'BIOMT' records found for chosen assembly")
+            rotations, translations = _parse_transformations(
+                assembly_lines[transform_start:stop]
+            )
+            # Filter affected chains
+            sub_structure = structure[
+                ..., np.isin(structure.chain_id, affected_chain_ids)
+            ]
+            sub_assembly = _apply_transformations(
+                sub_structure, rotations, translations
+            )
+            # Merge the chains with IDs for this transformation
+            # with chains from other transformations
+            if assembly is None:
+                assembly = sub_assembly
+            else:
+                assembly += sub_assembly
+
+        return assembly
+
+    def get_unit_cell(
+        self, model=None, altloc="first", extra_fields=[], include_bonds=False
+    ):
+        """
+        Build a structure model containing all symmetric copies
+        of the structure within a single unit cell, given by the space
+        group.
+
+        This function receives the data from ``REMARK 290`` records in
+        the file.
+        Consequently, this remark must be present in the file, which is
+        usually only true for crystal structures.
+
+        Parameters
+        ----------
+        model : int, optional
+            If this parameter is given, the function will return an
+            :class:`AtomArray` from the atoms corresponding to the given
+            model number (starting at 1).
+            Negative values are used to index models starting from the
+            last model instead of the first model.
+            If this parameter is omitted, an :class:`AtomArrayStack`
+            containing all models will be returned, even if the
+            structure contains only one model.
+        altloc : {'first', 'occupancy', 'all'}
+            This parameter defines how *altloc* IDs are handled:
+                - ``'first'`` - Use atoms that have the first
+                  *altloc* ID appearing in a residue.
+                - ``'occupancy'`` - Use atoms that have the *altloc* ID
+                  with the highest occupancy for a residue.
+                - ``'all'`` - Use all atoms.
+                  Note that this leads to duplicate atoms.
+                  When this option is chosen, the ``altloc_id``
+                  annotation array is added to the returned structure.
+        extra_fields : list of str, optional
+            The strings in the list are optional annotation categories
+            that should be stored in the output array or stack.
+            These are valid values:
+            ``'atom_id'``, ``'b_factor'``, ``'occupancy'`` and
+            ``'charge'``.
+        include_bonds : bool, optional
+            If set to true, a :class:`BondList` will be created for the
+            resulting :class:`AtomArray` containing the bond information
+            from the file.
+            Bonds, whose order could not be determined from the
+            *Chemical Component Dictionary*
+            (e.g. especially inter-residue bonds),
+            have :attr:`BondType.ANY`, since the PDB format itself does
+            not support bond orders.
+
+        Returns
+        -------
+        symmetry_mates : AtomArray or AtomArrayStack
+            All atoms within a single unit cell.
+            The return type depends on the `model` parameter.
+
+        Notes
+        -----
+        To expand the structure beyond a single unit cell, use
+        :func:`repeat_box()` with the return value as its
+        input.
+
+        Examples
+        --------
+
+        >>> import os.path
+        >>> file = PDBFile.read(os.path.join(path_to_structures, "1aki.pdb"))
+        >>> atoms_in_unit_cell = file.get_unit_cell(model=1)
+        """
+        # Get base structure
+        structure = self.get_structure(
+            model,
+            altloc,
+            extra_fields,
+            include_bonds,
+        )
+        # Get lines containing transformations for crystallographic symmetry
+        remark_lines = self.get_remark(290)
+        if remark_lines is None:
+            raise InvalidFileError(
+                "File does not contain crystallographic symmetry "
+                "information (REMARK 350)"
+            )
+        transform_lines = [line for line in remark_lines if line.startswith("  SMTRY")]
+        rotations, translations = _parse_transformations(transform_lines)
+        return _apply_transformations(structure, rotations, translations)
+
+    def get_symmetry_mates(
+        self, model=None, altloc="first", extra_fields=[], include_bonds=False
+    ):
+        """
+        Build a structure model containing all symmetric copies
+        of the structure within a single unit cell, given by the space
+        group.
+
+        This function receives the data from ``REMARK 290`` records in
+        the file.
+        Consequently, this remark must be present in the file, which is
+        usually only true for crystal structures.
+
+        DEPRECATED: Use :meth:`get_unit_cell()` instead.
+
+        Parameters
+        ----------
+        model : int, optional
+            If this parameter is given, the function will return an
+            :class:`AtomArray` from the atoms corresponding to the given
+            model number (starting at 1).
+            Negative values are used to index models starting from the
+            last model instead of the first model.
+            If this parameter is omitted, an :class:`AtomArrayStack`
+            containing all models will be returned, even if the
+            structure contains only one model.
+        altloc : {'first', 'occupancy', 'all'}
+            This parameter defines how *altloc* IDs are handled:
+                - ``'first'`` - Use atoms that have the first
+                  *altloc* ID appearing in a residue.
+                - ``'occupancy'`` - Use atoms that have the *altloc* ID
+                  with the highest occupancy for a residue.
+                - ``'all'`` - Use all atoms.
+                  Note that this leads to duplicate atoms.
+                  When this option is chosen, the ``altloc_id``
+                  annotation array is added to the returned structure.
+        extra_fields : list of str, optional
+            The strings in the list are optional annotation categories
+            that should be stored in the output array or stack.
+            These are valid values:
+            ``'atom_id'``, ``'b_factor'``, ``'occupancy'`` and
+            ``'charge'``.
+        include_bonds : bool, optional
+            If set to true, a :class:`BondList` will be created for the
+            resulting :class:`AtomArray` containing the bond information
+            from the file.
+            Bonds, whose order could not be determined from the
+            *Chemical Component Dictionary*
+            (e.g. especially inter-residue bonds),
+            have :attr:`BondType.ANY`, since the PDB format itself does
+            not support bond orders.
+
+        Returns
+        -------
+        symmetry_mates : AtomArray or AtomArrayStack
+            All atoms within a single unit cell.
+            The return type depends on the `model` parameter.
+
+        Notes
+        -----
+        To expand the structure beyond a single unit cell, use
+        :func:`repeat_box()` with the return value as its
+        input.
+
+        Examples
+        --------
+
+        >>> import os.path
+        >>> file = PDBFile.read(os.path.join(path_to_structures, "1aki.pdb"))
+        >>> atoms_in_unit_cell = file.get_symmetry_mates(model=1)
+        """
+        warnings.warn(
+            "'get_symmetry_mates()' is deprecated, use 'get_unit_cell()' instead",
+            DeprecationWarning,
+        )
+        return self.get_unit_cell(model, altloc, extra_fields, include_bonds)
+
+    def _index_models_and_atoms(self):
+        # Line indices where a new model starts
+        self._model_start_i = np.array(
+            [i for i in range(len(self.lines)) if self.lines[i].startswith(("MODEL"))],
+            dtype=int,
+        )
+        if len(self._model_start_i) == 0:
+            # It could be an empty file or a file with a single model,
+            # where the 'MODEL' line is missing
+            for line in self.lines:
+                if line.startswith(("ATOM", "HETATM")):
+                    # Single model
+                    self._model_start_i = np.array([0])
+                    break
+
+        # Line indices with ATOM or HETATM records
+        self._atom_line_i = np.array(
+            [
+                i
+                for i in range(len(self.lines))
+                if self.lines[i].startswith(("ATOM", "HETATM"))
+            ],
+            dtype=int,
+        )
+
+    def _get_atom_record_indices_for_model(self, model):
+        last_model = len(self._model_start_i)
+        if model == 0:
+            raise ValueError("The model index must not be 0")
+        # Negative models mean index starting from last model
+        model = last_model + model + 1 if model < 0 else model
+
+        if model < last_model:
+            line_filter = (self._atom_line_i >= self._model_start_i[model - 1]) & (
+                self._atom_line_i < self._model_start_i[model]
+            )
+        elif model == last_model:
+            line_filter = self._atom_line_i >= self._model_start_i[model - 1]
+        else:
+            raise ValueError(
+                f"The file has {last_model} models, "
+                f"the given model {model} does not exist"
+            )
+        return self._atom_line_i[line_filter]
+
+    def _get_model_length(self):
+        """
+        Determine length of models and check that all models
+        have equal length.
+        """
+        n_models = len(self._model_start_i)
+        length = None
+        for model_i in range(len(self._model_start_i)):
+            model_start = self._model_start_i[model_i]
+            model_stop = (
+                self._model_start_i[model_i + 1]
+                if model_i + 1 < n_models
+                else len(self.lines)
+            )
+            model_length = np.count_nonzero(
+                (self._atom_line_i >= model_start) & (self._atom_line_i < model_stop)
+            )
+            if length is None:
+                length = model_length
+            if model_length != length:
+                raise InvalidFileError(
+                    f"Model {model_i + 1} has {model_length} atoms, "
+                    f"but model 1 has {length} atoms, must be equal"
+                )
+        return length
+
+    def _get_bonds(self, atom_ids):
+        conect_lines = [line for line in self.lines if line.startswith("CONECT")]
+
+        # Mapping from atom ids to indices in an AtomArray
+        atom_id_to_index = np.zeros(atom_ids[-1] + 1, dtype=int)
+        try:
+            for i, id in enumerate(atom_ids):
+                atom_id_to_index[id] = i
+        except IndexError as e:
+            raise InvalidFileError("Atom IDs are not strictly increasing") from e
+
+        bonds = []
+        for line in conect_lines:
+            center_id = atom_id_to_index[decode_hybrid36(line[6:11])]
+            for i in range(11, 31, 5):
+                id_string = line[i : i + 5]
+                try:
+                    id = atom_id_to_index[decode_hybrid36(id_string)]
+                except ValueError:
+                    # String is empty -> no further IDs
+                    break
+                bonds.append((center_id, id))
+
+        # The length of the 'atom_ids' array
+        # is equal to the length of the AtomArray
+        return BondList(len(atom_ids), np.array(bonds, dtype=np.uint32))
+
+    def _set_bonds(self, bond_list, atom_ids):
+        # Bond type is unused since PDB does not support bond orders
+        bonds, _ = bond_list.get_all_bonds()
+
+        for center_i, bonded_indices in enumerate(bonds):
+            n_added = 0
+            for bonded_i in bonded_indices:
+                if bonded_i == -1:
+                    # Reached padding values
+                    break
+                if n_added == 0:
+                    # Add new record
+                    line = f"CONECT{atom_ids[center_i]:>5}"
+                line += f"{atom_ids[bonded_i]:>5}"
+                n_added += 1
+                if n_added == 4:
+                    # Only a maximum of 4 bond partners can be put
+                    # into a single line
+                    # If there are more, use an extra record
+                    n_added = 0
+                    self.lines.append(line)
+            if n_added > 0:
+                self.lines.append(line)
+
+
+def _parse_transformations(lines):
+    """
+    Parse the rotation and translation transformations from
+    *REMARK* 290 or 350.
+    Return as array of matrices and vectors respectively
+    """
+    # Each transformation requires 3 lines for the (x,y,z) components
+    if len(lines) % 3 != 0:
+        raise InvalidFileError("Invalid number of transformation vectors")
+    n_transformations = len(lines) // 3
+
+    rotations = np.zeros((n_transformations, 3, 3), dtype=float)
+    translations = np.zeros((n_transformations, 3), dtype=float)
+
+    transformation_i = 0
+    component_i = 0
+    for line in lines:
+        # The first two elements (component and
+        # transformation index) are not used
+        transformations = [float(e) for e in line.split()[2:]]
+        if len(transformations) != 4:
+            raise InvalidFileError("Invalid number of transformation vector elements")
+        rotations[transformation_i, component_i, :] = transformations[:3]
+        translations[transformation_i, component_i] = transformations[3]
+
+        component_i += 1
+        if component_i == 3:
+            # All (x,y,z) components were parsed
+            # -> head to the next transformation
+            transformation_i += 1
+            component_i = 0
+
+    return rotations, translations
+
+
+def _apply_transformations(structure, rotations, translations):
+    """
+    Get subassembly by applying the given transformations to the input
+    structure containing affected chains.
+    """
+    # Additional first dimension for 'structure.repeat()'
+    assembly_coord = np.zeros((len(rotations),) + structure.coord.shape)
+
+    # Apply corresponding transformation for each copy in the assembly
+    for i, (rotation, translation) in enumerate(zip(rotations, translations)):
+        coord = structure.coord
+        # Rotate
+        coord = matrix_rotate(coord, rotation)
+        # Translate
+        coord += translation
+        assembly_coord[i] = coord
+
+    assembly = repeat(structure, assembly_coord)
+    assembly.set_annotation(
+        "sym_id", np.repeat(np.arange(len(rotations)), structure.array_length())
+    )
+    return assembly
+
+
+def _check_pdb_compatibility(array, hybrid36):
+    annot_categories = array.get_annotation_categories()
+
+    if hybrid36:
+        max_atoms = max_hybrid36_number(5)
+        max_residues = max_hybrid36_number(4)
+    else:
+        max_atoms, max_residues = _PDB_MAX_ATOMS, _PDB_MAX_RESIDUES
+    if "atom_id" in annot_categories:
+        max_atom_id = np.max(array.atom_id)
+    else:
+        max_atom_id = array.array_length()
+
+    if max_atom_id > max_atoms:
+        warnings.warn(f"Atom IDs exceed {max_atoms:,}, will be wrapped")
+    if (array.res_id > max_residues).any():
+        warnings.warn(f"Residue IDs exceed {max_residues:,}, will be wrapped")
+    if np.isnan(array.coord).any():
+        raise BadStructureError("Coordinates contain 'NaN' values")
+    if any([len(name) > 1 for name in array.chain_id]):
+        raise BadStructureError("Some chain IDs exceed 1 character")
+    if any([len(name) > 3 for name in array.res_name]):
+        raise BadStructureError("Some residue names exceed 3 characters")
+    if any([len(name) > 4 for name in array.atom_name]):
+        raise BadStructureError("Some atom names exceed 4 characters")
+    for i, coord_name in enumerate(["x", "y", "z"]):
+        n_coord_digits = number_of_integer_digits(array.coord[..., i])
+        if n_coord_digits > 4:
+            raise BadStructureError(
+                f"4 pre-decimal columns for {coord_name}-coordinates are "
+                f"available, but array would require {n_coord_digits}"
+            )
+    if "b_factor" in annot_categories:
+        n_b_factor_digits = number_of_integer_digits(array.b_factor)
+        if n_b_factor_digits > 3:
+            raise BadStructureError(
+                "3 pre-decimal columns for B-factor are available, "
+                f"but array would require {n_b_factor_digits}"
+            )
+    if "occupancy" in annot_categories:
+        n_occupancy_digits = number_of_integer_digits(array.occupancy)
+        if n_occupancy_digits > 3:
+            raise BadStructureError(
+                "3 pre-decimal columns for occupancy are available, "
+                f"but array would require {n_occupancy_digits}"
+            )
+    if "charge" in annot_categories:
+        # The sign can be omitted is it is put into the adjacent column
+        n_charge_digits = number_of_integer_digits(np.abs(array.charge))
+        if n_charge_digits > 1:
+            raise BadStructureError(
+                "1 column for charge is available, "
+                f"but array would require {n_charge_digits}"
+            )